2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid

C19H16N4O4 — CID 23883210

IUPAC2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid
SMILESCc1nnc(Nc2ccccc2C(=O)O)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C19H16N4O4/c1-11-16(20-14-8-4-2-6-12(14)18(24)25)10-17(23-22-11)21-15-9-5-3-7-13(15)19(26)27/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,23)
InChIKeyBJMOOBKPUOPVEJ-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.67
Rot. Bonds6

About 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid

2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid (PubChem CID 23883210) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid
PubChem CID23883210
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid
SMILESCc1nnc(Nc2ccccc2C(=O)O)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C19H16N4O4/c1-11-16(20-14-8-4-2-6-12(14)18(24)25)10-17(23-22-11)21-15-9-5-3-7-13(15)19(26)27/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,23)
InChIKeyBJMOOBKPUOPVEJ-UHFFFAOYSA-N
XLogP3.67
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid
CID 22076419
6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid
CID 117102978
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
3-methoxy-6-(2-methylanilino)pyridazine-4-carboxylic acid
CID 117102977
2-[2-(2-carboxyanilino)-4,5-difluoroanilino]benzoic acid
CID 10385313
2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194649
2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194903
2-(2,5-difluoro-4-methylanilino)benzoic acid
CID 103586340
2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
CID 12509218
2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid (CID 23883210) is 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid is Cc1nnc(Nc2ccccc2C(=O)O)cc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid?
The InChIKey is BJMOOBKPUOPVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-11-16(20-14-8-4-2-6-12(14)18(24)25)10-17(23-22-11)21-15-9-5-3-7-13(15)19(26)27/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,23).
What are the key properties of 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid?
2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23883210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).